García-Fuente A, Carrete J, Vega A, Gallego L J
Departamento de Física, Universidad de Oviedo E-33007 Oviedo Spain
Institute of Materials Chemistry, TU Wien A-1060 Vienna Austria.
RSC Adv. 2019 Apr 16;9(21):11818-11823. doi: 10.1039/c9ra00975b. eCollection 2019 Apr 12.
Arsenic has been predicted to present significantly more diverse 2D phases than other elemental compounds like graphene. While practical applications must be based on finite arsenene samples, like nanoribbons, theory has so far focused on the infinite sheet. Our simulations show the clear contrast between the properties of arsenene nanoribbons and those of the monolayer, ranging from phase stability to electronic structure. We include nanoribbons derived from the buckled, puckered and square/octagon structures of bulk arsenene. The flexibility afforded by different parent structures, widths and edge passivations leads to a rich variety of semiconducting structures with tunable gaps.
据预测,与石墨烯等其他元素化合物相比,砷会呈现出更多样化的二维相。虽然实际应用必须基于有限的砷烯样品,如纳米带,但迄今为止理论研究主要集中在无限大的薄片上。我们的模拟显示了砷烯纳米带与单层砷烯在性质上的明显差异,从相稳定性到电子结构均有不同。我们纳入了源自块状砷烯的褶皱、起伏和方形/八边形结构的纳米带。不同母体结构、宽度和边缘钝化所提供的灵活性导致了具有可调带隙的丰富多样的半导体结构。